[2-[[(3,4-dimethoxyphenyl)methyl-(pyren-1-ylmethyl)amino]methyl]phenyl]boronic acid

C33H30BNO4 — CID 102207493

IUPAC[2-[[(3,4-dimethoxyphenyl)methyl-(pyren-1-ylmethyl)amino]methyl]phenyl]boronic acid
SMILESCOc1ccc(CN(Cc2ccccc2B(O)O)Cc2ccc3ccc4cccc5ccc2c3c45)cc1OC
InChIInChI=1S/C33H30BNO4/c1-38-30-17-10-22(18-31(30)39-2)19-35(21-27-6-3-4-9-29(27)34(36)37)20-26-14-13-25-12-11-23-7-5-8-24-15-16-28(26)33(25)32(23)24/h3-18,36-37H,19-21H2,1-2H3
InChIKeyDNHFOGZREGBEFS-UHFFFAOYSA-N
MW515.42 g/mol
LogP5.48
Rot. Bonds9

About [2-[[(3,4-dimethoxyphenyl)methyl-(pyren-1-ylmethyl)amino]methyl]phenyl]boronic acid

[2-[[(3,4-dimethoxyphenyl)methyl-(pyren-1-ylmethyl)amino]methyl]phenyl]boronic acid (PubChem CID 102207493) has the molecular formula C33H30BNO4 and a molecular weight of 515.42 g/mol. Its IUPAC name is [2-[[(3,4-dimethoxyphenyl)methyl-(pyren-1-ylmethyl)amino]methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[2-[[(3,4-dimethoxyphenyl)methyl-(pyren-1-ylmethyl)amino]methyl]phenyl]boronic acid
PubChem CID102207493
Molecular FormulaC33H30BNO4
Molecular Weight515.42 g/mol
Exact Mass515.23
IUPAC Name[2-[[(3,4-dimethoxyphenyl)methyl-(pyren-1-ylmethyl)amino]methyl]phenyl]boronic acid
SMILESCOc1ccc(CN(Cc2ccccc2B(O)O)Cc2ccc3ccc4cccc5ccc2c3c45)cc1OC
InChIInChI=1S/C33H30BNO4/c1-38-30-17-10-22(18-31(30)39-2)19-35(21-27-6-3-4-9-29(27)34(36)37)20-26-14-13-25-12-11-23-7-5-8-24-15-16-28(26)33(25)32(23)24/h3-18,36-37H,19-21H2,1-2H3
InChIKeyDNHFOGZREGBEFS-UHFFFAOYSA-N
XLogP5.48
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.42
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2-naphthalen-1-ylacetamide
CID 18111559
[2-[6-(N-benzyl-2-boronoanilino)hexyl-(pyren-1-ylmethyl)amino]phenyl]boronic acid
CID 101219962
[2-[6-[2-borono-N-(phenanthren-9-ylmethyl)anilino]hexyl-(pyren-1-ylmethyl)amino]phenyl]boronic acid
CID 101219961
N-(2-bromoethyl)-N-[(3,4-dimethoxyphenyl)methyl]propan-1-amine
CID 80680489
ethane;1-(methoxymethyl)pyrene
CID 160555515
4-methoxypentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene
CID 102346383
(2S)-3-(3,4-dimethoxyphenyl)-2-(pyren-1-ylsulfonylamino)propanamide
CID 142722310
N-[(3,4-dimethoxyphenyl)methyl]-N-(quinolin-3-ylmethyl)ethanamine
CID 167837344
N-[(3,4-dimethoxyphenyl)methyl]-N-(2-phenylethyl)butan-1-amine
CID 141000405
2-[(3,4-dimethoxyphenyl)methyl-methylamino]-N-naphthalen-1-ylacetamide
CID 16555072
1-[benzyl-[(3,4-dimethoxyphenyl)methyl]amino]-3-prop-2-enoxypropan-2-ol
CID 46006868
1-[benzyl-[(3,4-dimethoxyphenyl)methyl]amino]-3-phenoxypropan-2-ol
CID 46006860

Frequently Asked Questions

What is the IUPAC name of [2-[[(3,4-dimethoxyphenyl)methyl-(pyren-1-ylmethyl)amino]methyl]phenyl]boronic acid?
The IUPAC name of [2-[[(3,4-dimethoxyphenyl)methyl-(pyren-1-ylmethyl)amino]methyl]phenyl]boronic acid (CID 102207493) is [2-[[(3,4-dimethoxyphenyl)methyl-(pyren-1-ylmethyl)amino]methyl]phenyl]boronic acid.
What is the SMILES notation for [2-[[(3,4-dimethoxyphenyl)methyl-(pyren-1-ylmethyl)amino]methyl]phenyl]boronic acid?
The canonical SMILES for [2-[[(3,4-dimethoxyphenyl)methyl-(pyren-1-ylmethyl)amino]methyl]phenyl]boronic acid is COc1ccc(CN(Cc2ccccc2B(O)O)Cc2ccc3ccc4cccc5ccc2c3c45)cc1OC.
What is the InChIKey of [2-[[(3,4-dimethoxyphenyl)methyl-(pyren-1-ylmethyl)amino]methyl]phenyl]boronic acid?
The InChIKey is DNHFOGZREGBEFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30BNO4/c1-38-30-17-10-22(18-31(30)39-2)19-35(21-27-6-3-4-9-29(27)34(36)37)20-26-14-13-25-12-11-23-7-5-8-24-15-16-28(26)33(25)32(23)24/h3-18,36-37H,19-21H2,1-2H3.
What are the key properties of [2-[[(3,4-dimethoxyphenyl)methyl-(pyren-1-ylmethyl)amino]methyl]phenyl]boronic acid?
[2-[[(3,4-dimethoxyphenyl)methyl-(pyren-1-ylmethyl)amino]methyl]phenyl]boronic acid has a molecular weight of 515.42 g/mol, XLogP of 5.48, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3,4-dimethoxyphenyl)methyl-(pyren-1-ylmethyl)amino]methyl]phenyl]boronic acid is sourced from PubChem (CID 102207493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).